4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile

C23H19F3N4O — CID 71532928

IUPAC4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C23H19F3N4O/c1-15(31)29-10-9-21-20(14-29)22(18-3-2-4-19(11-18)23(24,25)26)28-30(21)13-17-7-5-16(12-27)6-8-17/h2-8,11H,9-10,13-14H2,1H3
InChIKeyZNONFYWORFPQFM-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.39
Rot. Bonds3

About 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile

4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 71532928) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
PubChem CID71532928
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C23H19F3N4O/c1-15(31)29-10-9-21-20(14-29)22(18-3-2-4-19(11-18)23(24,25)26)28-30(21)13-17-7-5-16(12-27)6-8-17/h2-8,11H,9-10,13-14H2,1H3
InChIKeyZNONFYWORFPQFM-UHFFFAOYSA-N
XLogP4.39
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile (CID 71532928) is 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile is CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is ZNONFYWORFPQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-15(31)29-10-9-21-20(14-29)22(18-3-2-4-19(11-18)23(24,25)26)28-30(21)13-17-7-5-16(12-27)6-8-17/h2-8,11H,9-10,13-14H2,1H3.
What are the key properties of 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile?
4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 424.43 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71532928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).